USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 486 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 53 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 57 LYS NZ :NH3+ -178:sc= 0.0498 (180deg=0.0475) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 21:sc= 0.474 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.519 X(o=-0.52,f=-0.91) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.0602 K(o=0.06,f=-2.3!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 18 HIS : no HD1:sc= -0.849 K(o=-0.85,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.0266 (180deg=-0.608) USER MOD Single : A 24 LYS NZ :NH3+ -149:sc= 0 (180deg=-1.19) USER MOD Single : A 26 LYS NZ :NH3+ -119:sc= -1.03 (180deg=-4.02!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 30 HIS : no HD1:sc= -0.441 K(o=-0.44,f=-1.3) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00726) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -165:sc= -1.14 (180deg=-1.5) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 180:sc= -0.0209 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -19:sc= -0.259 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= -0.435 X(o=-0.43,f=-0.43) USER MOD Single : A 61 ASN : amide:sc= -1.3 K(o=-1.3,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.411 -18.448 20.728 1.00 0.00 N ATOM 2 CA GLY A 1 19.281 -18.245 19.839 1.00 0.00 C ATOM 3 C GLY A 1 18.653 -16.875 20.002 1.00 0.00 C ATOM 4 O GLY A 1 18.158 -16.536 21.077 1.00 0.00 O ATOM 0 H1 GLY A 1 20.805 -19.399 20.578 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.142 -17.735 20.529 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.097 -18.355 21.715 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.608 -18.371 18.807 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.530 -19.011 20.031 1.00 0.00 H new ATOM 8 N SER A 2 18.675 -16.085 18.934 1.00 0.00 N ATOM 9 CA SER A 2 18.109 -14.743 18.965 1.00 0.00 C ATOM 10 C SER A 2 17.954 -14.186 17.553 1.00 0.00 C ATOM 11 O SER A 2 18.909 -14.156 16.777 1.00 0.00 O ATOM 12 CB SER A 2 18.993 -13.812 19.798 1.00 0.00 C ATOM 13 OG SER A 2 20.215 -13.540 19.135 1.00 0.00 O ATOM 0 H SER A 2 19.079 -16.352 18.036 1.00 0.00 H new ATOM 0 HA SER A 2 17.122 -14.803 19.424 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.464 -12.878 19.989 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.195 -14.268 20.767 1.00 0.00 H new ATOM 0 HG SER A 2 20.115 -13.722 18.177 1.00 0.00 H new ATOM 19 N SER A 3 16.743 -13.743 17.227 1.00 0.00 N ATOM 20 CA SER A 3 16.461 -13.191 15.908 1.00 0.00 C ATOM 21 C SER A 3 15.693 -11.877 16.022 1.00 0.00 C ATOM 22 O SER A 3 15.181 -11.535 17.087 1.00 0.00 O ATOM 23 CB SER A 3 15.660 -14.191 15.072 1.00 0.00 C ATOM 24 OG SER A 3 15.812 -13.936 13.687 1.00 0.00 O ATOM 0 H SER A 3 15.942 -13.756 17.859 1.00 0.00 H new ATOM 0 HA SER A 3 17.412 -12.995 15.413 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.991 -15.205 15.297 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.606 -14.133 15.342 1.00 0.00 H new ATOM 0 HG SER A 3 15.292 -14.590 13.175 1.00 0.00 H new ATOM 30 N GLY A 4 15.618 -11.144 14.915 1.00 0.00 N ATOM 31 CA GLY A 4 14.911 -9.878 14.911 1.00 0.00 C ATOM 32 C GLY A 4 15.450 -8.910 15.946 1.00 0.00 C ATOM 33 O GLY A 4 15.142 -9.024 17.133 1.00 0.00 O ATOM 0 H GLY A 4 16.035 -11.405 14.021 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.986 -9.426 13.922 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.852 -10.056 15.101 1.00 0.00 H new ATOM 37 N SER A 5 16.259 -7.956 15.498 1.00 0.00 N ATOM 38 CA SER A 5 16.847 -6.967 16.394 1.00 0.00 C ATOM 39 C SER A 5 15.949 -5.740 16.514 1.00 0.00 C ATOM 40 O SER A 5 15.599 -5.318 17.617 1.00 0.00 O ATOM 41 CB SER A 5 18.232 -6.552 15.893 1.00 0.00 C ATOM 42 OG SER A 5 18.724 -5.438 16.618 1.00 0.00 O ATOM 0 H SER A 5 16.523 -7.847 14.519 1.00 0.00 H new ATOM 0 HA SER A 5 16.946 -7.421 17.380 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.924 -7.389 15.992 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.180 -6.305 14.833 1.00 0.00 H new ATOM 0 HG SER A 5 19.611 -5.193 16.280 1.00 0.00 H new ATOM 48 N SER A 6 15.579 -5.171 15.372 1.00 0.00 N ATOM 49 CA SER A 6 14.725 -3.989 15.347 1.00 0.00 C ATOM 50 C SER A 6 13.713 -4.075 14.208 1.00 0.00 C ATOM 51 O SER A 6 14.068 -4.367 13.068 1.00 0.00 O ATOM 52 CB SER A 6 15.572 -2.724 15.198 1.00 0.00 C ATOM 53 OG SER A 6 14.755 -1.568 15.133 1.00 0.00 O ATOM 0 H SER A 6 15.857 -5.509 14.451 1.00 0.00 H new ATOM 0 HA SER A 6 14.181 -3.944 16.291 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.259 -2.641 16.040 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.181 -2.794 14.296 1.00 0.00 H new ATOM 0 HG SER A 6 15.320 -0.773 15.040 1.00 0.00 H new ATOM 59 N GLY A 7 12.448 -3.815 14.528 1.00 0.00 N ATOM 60 CA GLY A 7 11.403 -3.868 13.523 1.00 0.00 C ATOM 61 C GLY A 7 10.381 -2.761 13.690 1.00 0.00 C ATOM 62 O GLY A 7 9.324 -2.968 14.287 1.00 0.00 O ATOM 0 H GLY A 7 12.129 -3.569 15.465 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.852 -3.797 12.532 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.900 -4.834 13.577 1.00 0.00 H new ATOM 66 N ASP A 8 10.696 -1.582 13.165 1.00 0.00 N ATOM 67 CA ASP A 8 9.798 -0.438 13.260 1.00 0.00 C ATOM 68 C ASP A 8 10.277 0.705 12.371 1.00 0.00 C ATOM 69 O ASP A 8 11.408 1.173 12.501 1.00 0.00 O ATOM 70 CB ASP A 8 9.693 0.036 14.711 1.00 0.00 C ATOM 71 CG ASP A 8 8.667 -0.748 15.504 1.00 0.00 C ATOM 72 OD1 ASP A 8 7.645 -1.156 14.913 1.00 0.00 O ATOM 73 OD2 ASP A 8 8.886 -0.954 16.716 1.00 0.00 O ATOM 0 H ASP A 8 11.567 -1.394 12.669 1.00 0.00 H new ATOM 0 HA ASP A 8 8.812 -0.752 12.916 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.667 -0.056 15.192 1.00 0.00 H new ATOM 0 HB3 ASP A 8 9.429 1.093 14.726 1.00 0.00 H new ATOM 78 N ARG A 9 9.410 1.148 11.468 1.00 0.00 N ATOM 79 CA ARG A 9 9.746 2.235 10.555 1.00 0.00 C ATOM 80 C ARG A 9 8.498 3.023 10.165 1.00 0.00 C ATOM 81 O ARG A 9 7.382 2.656 10.531 1.00 0.00 O ATOM 82 CB ARG A 9 10.428 1.685 9.301 1.00 0.00 C ATOM 83 CG ARG A 9 11.896 1.349 9.504 1.00 0.00 C ATOM 84 CD ARG A 9 12.740 2.606 9.652 1.00 0.00 C ATOM 85 NE ARG A 9 14.120 2.298 10.015 1.00 0.00 N ATOM 86 CZ ARG A 9 15.057 1.970 9.133 1.00 0.00 C ATOM 87 NH1 ARG A 9 14.764 1.909 7.841 1.00 0.00 N ATOM 88 NH2 ARG A 9 16.292 1.705 9.541 1.00 0.00 N ATOM 0 H ARG A 9 8.470 0.772 11.348 1.00 0.00 H new ATOM 0 HA ARG A 9 10.434 2.907 11.068 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.901 0.789 8.974 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.339 2.417 8.499 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.009 0.727 10.392 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.257 0.765 8.658 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.727 3.164 8.716 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.300 3.251 10.413 1.00 0.00 H new ATOM 0 HE ARG A 9 14.379 2.337 11.001 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.817 2.114 7.523 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.486 1.657 7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.523 1.753 10.533 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.010 1.453 8.862 1.00 0.00 H new ATOM 102 N GLN A 10 8.697 4.106 9.420 1.00 0.00 N ATOM 103 CA GLN A 10 7.589 4.944 8.982 1.00 0.00 C ATOM 104 C GLN A 10 6.737 4.223 7.943 1.00 0.00 C ATOM 105 O GLN A 10 7.260 3.627 7.002 1.00 0.00 O ATOM 106 CB GLN A 10 8.114 6.259 8.402 1.00 0.00 C ATOM 107 CG GLN A 10 8.438 7.304 9.458 1.00 0.00 C ATOM 108 CD GLN A 10 9.250 6.740 10.607 1.00 0.00 C ATOM 109 OE1 GLN A 10 10.368 6.262 10.416 1.00 0.00 O ATOM 110 NE2 GLN A 10 8.689 6.793 11.810 1.00 0.00 N ATOM 0 H GLN A 10 9.615 4.423 9.108 1.00 0.00 H new ATOM 0 HA GLN A 10 6.966 5.160 9.850 1.00 0.00 H new ATOM 0 HB2 GLN A 10 9.011 6.056 7.817 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.371 6.666 7.716 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.989 8.123 8.996 1.00 0.00 H new ATOM 0 HG3 GLN A 10 7.510 7.723 9.846 1.00 0.00 H new ATOM 0 HE21 GLN A 10 7.760 7.198 11.922 1.00 0.00 H new ATOM 0 HE22 GLN A 10 9.188 6.428 12.622 1.00 0.00 H new ATOM 119 N PHE A 11 5.421 4.279 8.122 1.00 0.00 N ATOM 120 CA PHE A 11 4.496 3.628 7.202 1.00 0.00 C ATOM 121 C PHE A 11 3.371 4.578 6.799 1.00 0.00 C ATOM 122 O PHE A 11 3.087 5.550 7.497 1.00 0.00 O ATOM 123 CB PHE A 11 3.910 2.366 7.840 1.00 0.00 C ATOM 124 CG PHE A 11 2.790 2.647 8.801 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.056 2.953 10.126 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.471 2.604 8.380 1.00 0.00 C ATOM 127 CE1 PHE A 11 2.028 3.211 11.013 1.00 0.00 C ATOM 128 CE2 PHE A 11 0.438 2.862 9.262 1.00 0.00 C ATOM 129 CZ PHE A 11 0.718 3.165 10.581 1.00 0.00 C ATOM 0 H PHE A 11 4.972 4.769 8.896 1.00 0.00 H new ATOM 0 HA PHE A 11 5.051 3.349 6.306 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.546 1.706 7.053 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.702 1.831 8.364 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.079 2.990 10.470 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.247 2.366 7.351 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.250 3.448 12.043 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.586 2.827 8.921 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.087 3.365 11.273 1.00 0.00 H new ATOM 139 N MET A 12 2.736 4.288 5.668 1.00 0.00 N ATOM 140 CA MET A 12 1.643 5.115 5.172 1.00 0.00 C ATOM 141 C MET A 12 0.771 4.335 4.193 1.00 0.00 C ATOM 142 O MET A 12 1.060 3.182 3.874 1.00 0.00 O ATOM 143 CB MET A 12 2.192 6.372 4.495 1.00 0.00 C ATOM 144 CG MET A 12 2.848 6.099 3.151 1.00 0.00 C ATOM 145 SD MET A 12 3.541 7.587 2.403 1.00 0.00 S ATOM 146 CE MET A 12 2.665 7.621 0.841 1.00 0.00 C ATOM 0 H MET A 12 2.960 3.487 5.078 1.00 0.00 H new ATOM 0 HA MET A 12 1.029 5.409 6.023 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.379 7.085 4.356 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.919 6.843 5.156 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.638 5.360 3.280 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.113 5.665 2.473 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.986 8.487 0.263 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.882 6.711 0.282 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.593 7.686 1.026 1.00 0.00 H new ATOM 156 N ASN A 13 -0.296 4.970 3.721 1.00 0.00 N ATOM 157 CA ASN A 13 -1.209 4.335 2.778 1.00 0.00 C ATOM 158 C ASN A 13 -0.447 3.741 1.597 1.00 0.00 C ATOM 159 O ASN A 13 -0.153 4.434 0.623 1.00 0.00 O ATOM 160 CB ASN A 13 -2.242 5.347 2.276 1.00 0.00 C ATOM 161 CG ASN A 13 -3.160 5.833 3.381 1.00 0.00 C ATOM 162 OD1 ASN A 13 -2.708 6.417 4.366 1.00 0.00 O ATOM 163 ND2 ASN A 13 -4.456 5.592 3.222 1.00 0.00 N ATOM 0 H ASN A 13 -0.550 5.924 3.976 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.724 3.527 3.298 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.726 6.200 1.835 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.839 4.891 1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.122 5.894 3.933 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.786 5.104 2.389 1.00 0.00 H new ATOM 170 N VAL A 14 -0.129 2.455 1.692 1.00 0.00 N ATOM 171 CA VAL A 14 0.597 1.766 0.631 1.00 0.00 C ATOM 172 C VAL A 14 -0.351 1.280 -0.459 1.00 0.00 C ATOM 173 O VAL A 14 -0.111 1.497 -1.646 1.00 0.00 O ATOM 174 CB VAL A 14 1.388 0.564 1.182 1.00 0.00 C ATOM 175 CG1 VAL A 14 2.025 -0.221 0.045 1.00 0.00 C ATOM 176 CG2 VAL A 14 2.442 1.030 2.175 1.00 0.00 C ATOM 0 H VAL A 14 -0.362 1.868 2.493 1.00 0.00 H new ATOM 0 HA VAL A 14 1.295 2.487 0.205 1.00 0.00 H new ATOM 0 HB VAL A 14 0.696 -0.096 1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.580 -1.066 0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.247 -0.587 -0.625 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.705 0.427 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.991 0.168 2.554 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.133 1.711 1.679 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.958 1.545 3.005 1.00 0.00 H new ATOM 186 N TRP A 15 -1.429 0.622 -0.047 1.00 0.00 N ATOM 187 CA TRP A 15 -2.415 0.106 -0.990 1.00 0.00 C ATOM 188 C TRP A 15 -3.092 1.243 -1.747 1.00 0.00 C ATOM 189 O TRP A 15 -3.766 2.083 -1.152 1.00 0.00 O ATOM 190 CB TRP A 15 -3.464 -0.730 -0.255 1.00 0.00 C ATOM 191 CG TRP A 15 -2.914 -1.468 0.927 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.768 -0.989 2.198 1.00 0.00 C ATOM 193 CD2 TRP A 15 -2.434 -2.817 0.948 1.00 0.00 C ATOM 194 NE1 TRP A 15 -2.227 -1.958 3.007 1.00 0.00 N ATOM 195 CE2 TRP A 15 -2.013 -3.089 2.265 1.00 0.00 C ATOM 196 CE3 TRP A 15 -2.321 -3.822 -0.017 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.488 -4.325 2.637 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.799 -5.046 0.355 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.389 -5.289 1.673 1.00 0.00 C ATOM 0 H TRP A 15 -1.642 0.433 0.932 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.896 -0.526 -1.711 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.271 -0.077 0.077 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.900 -1.447 -0.951 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.038 0.006 2.520 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.018 -1.852 4.000 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.636 -3.645 -1.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.170 -4.515 3.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.705 -5.829 -0.383 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.987 -6.257 1.932 1.00 0.00 H new ATOM 210 N THR A 16 -2.909 1.263 -3.064 1.00 0.00 N ATOM 211 CA THR A 16 -3.501 2.297 -3.902 1.00 0.00 C ATOM 212 C THR A 16 -4.144 1.694 -5.147 1.00 0.00 C ATOM 213 O THR A 16 -5.367 1.592 -5.238 1.00 0.00 O ATOM 214 CB THR A 16 -2.453 3.340 -4.333 1.00 0.00 C ATOM 215 OG1 THR A 16 -2.816 3.906 -5.597 1.00 0.00 O ATOM 216 CG2 THR A 16 -1.072 2.710 -4.432 1.00 0.00 C ATOM 0 H THR A 16 -2.355 0.574 -3.573 1.00 0.00 H new ATOM 0 HA THR A 16 -4.267 2.789 -3.303 1.00 0.00 H new ATOM 0 HB THR A 16 -2.423 4.126 -3.578 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.146 4.569 -5.863 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.348 3.466 -4.738 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.786 2.306 -3.461 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.091 1.906 -5.168 1.00 0.00 H new ATOM 224 N ASP A 17 -3.311 1.299 -6.103 1.00 0.00 N ATOM 225 CA ASP A 17 -3.798 0.705 -7.343 1.00 0.00 C ATOM 226 C ASP A 17 -3.058 -0.593 -7.651 1.00 0.00 C ATOM 227 O ASP A 17 -3.666 -1.660 -7.744 1.00 0.00 O ATOM 228 CB ASP A 17 -3.635 1.688 -8.503 1.00 0.00 C ATOM 229 CG ASP A 17 -4.674 2.791 -8.478 1.00 0.00 C ATOM 230 OD1 ASP A 17 -5.812 2.524 -8.040 1.00 0.00 O ATOM 231 OD2 ASP A 17 -4.350 3.922 -8.898 1.00 0.00 O ATOM 0 H ASP A 17 -2.296 1.379 -6.044 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.856 0.477 -7.217 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.639 2.130 -8.464 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.706 1.147 -9.447 1.00 0.00 H new ATOM 236 N HIS A 18 -1.742 -0.494 -7.810 1.00 0.00 N ATOM 237 CA HIS A 18 -0.919 -1.660 -8.109 1.00 0.00 C ATOM 238 C HIS A 18 -0.593 -2.436 -6.836 1.00 0.00 C ATOM 239 O HIS A 18 -0.320 -3.635 -6.882 1.00 0.00 O ATOM 240 CB HIS A 18 0.374 -1.234 -8.805 1.00 0.00 C ATOM 241 CG HIS A 18 1.192 -2.383 -9.306 1.00 0.00 C ATOM 242 ND1 HIS A 18 2.526 -2.550 -8.997 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.858 -3.429 -10.098 1.00 0.00 C ATOM 244 CE1 HIS A 18 2.977 -3.647 -9.579 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.985 -4.200 -10.253 1.00 0.00 N ATOM 0 H HIS A 18 -1.223 0.381 -7.737 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.484 -2.311 -8.776 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.128 -0.582 -9.643 1.00 0.00 H new ATOM 0 HB3 HIS A 18 0.975 -0.647 -8.110 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.114 -3.622 -10.528 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.986 -4.027 -9.515 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.045 -5.059 -10.799 1.00 0.00 H new ATOM 253 N GLU A 19 -0.623 -1.742 -5.702 1.00 0.00 N ATOM 254 CA GLU A 19 -0.329 -2.367 -4.417 1.00 0.00 C ATOM 255 C GLU A 19 -1.535 -3.148 -3.904 1.00 0.00 C ATOM 256 O GLU A 19 -1.389 -4.201 -3.283 1.00 0.00 O ATOM 257 CB GLU A 19 0.081 -1.307 -3.392 1.00 0.00 C ATOM 258 CG GLU A 19 1.525 -0.856 -3.527 1.00 0.00 C ATOM 259 CD GLU A 19 1.706 0.212 -4.589 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.193 1.333 -4.396 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.362 -0.076 -5.612 1.00 0.00 O ATOM 0 H GLU A 19 -0.847 -0.749 -5.647 1.00 0.00 H new ATOM 0 HA GLU A 19 0.498 -3.063 -4.560 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.572 -0.441 -3.496 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.074 -1.704 -2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.873 -0.472 -2.568 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.149 -1.716 -3.772 1.00 0.00 H new ATOM 268 N LYS A 20 -2.727 -2.624 -4.166 1.00 0.00 N ATOM 269 CA LYS A 20 -3.960 -3.270 -3.732 1.00 0.00 C ATOM 270 C LYS A 20 -4.360 -4.382 -4.696 1.00 0.00 C ATOM 271 O LYS A 20 -4.719 -5.481 -4.276 1.00 0.00 O ATOM 272 CB LYS A 20 -5.089 -2.242 -3.625 1.00 0.00 C ATOM 273 CG LYS A 20 -5.378 -1.518 -4.929 1.00 0.00 C ATOM 274 CD LYS A 20 -6.424 -2.250 -5.752 1.00 0.00 C ATOM 275 CE LYS A 20 -7.829 -1.770 -5.421 1.00 0.00 C ATOM 276 NZ LYS A 20 -8.445 -2.570 -4.326 1.00 0.00 N ATOM 0 H LYS A 20 -2.866 -1.752 -4.677 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.784 -3.710 -2.750 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.996 -2.745 -3.289 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.830 -1.508 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.724 -0.506 -4.716 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.458 -1.426 -5.507 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.226 -2.097 -6.813 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.351 -3.321 -5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.795 -0.720 -5.129 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.454 -1.833 -6.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.480 -2.471 -4.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.189 -3.571 -4.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.098 -2.227 -3.408 1.00 0.00 H new ATOM 290 N GLU A 21 -4.295 -4.089 -5.991 1.00 0.00 N ATOM 291 CA GLU A 21 -4.651 -5.064 -7.015 1.00 0.00 C ATOM 292 C GLU A 21 -3.947 -6.395 -6.765 1.00 0.00 C ATOM 293 O GLU A 21 -4.565 -7.458 -6.832 1.00 0.00 O ATOM 294 CB GLU A 21 -4.287 -4.535 -8.404 1.00 0.00 C ATOM 295 CG GLU A 21 -2.799 -4.592 -8.706 1.00 0.00 C ATOM 296 CD GLU A 21 -2.469 -4.106 -10.104 1.00 0.00 C ATOM 297 OE1 GLU A 21 -2.801 -2.945 -10.422 1.00 0.00 O ATOM 298 OE2 GLU A 21 -1.878 -4.887 -10.879 1.00 0.00 O ATOM 0 H GLU A 21 -3.999 -3.184 -6.356 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.728 -5.227 -6.968 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.824 -5.113 -9.156 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.628 -3.503 -8.491 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.261 -3.985 -7.978 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.447 -5.617 -8.589 1.00 0.00 H new ATOM 305 N ILE A 22 -2.652 -6.327 -6.477 1.00 0.00 N ATOM 306 CA ILE A 22 -1.864 -7.526 -6.217 1.00 0.00 C ATOM 307 C ILE A 22 -2.514 -8.387 -5.140 1.00 0.00 C ATOM 308 O ILE A 22 -2.872 -9.540 -5.383 1.00 0.00 O ATOM 309 CB ILE A 22 -0.430 -7.173 -5.781 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.337 -6.533 -6.940 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.293 -8.417 -5.283 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.624 -5.862 -6.516 1.00 0.00 C ATOM 0 H ILE A 22 -2.126 -5.455 -6.418 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.823 -8.086 -7.151 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.481 -6.454 -4.964 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.563 -7.299 -7.682 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.304 -5.797 -7.427 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.305 -8.152 -4.978 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.245 -8.834 -4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.337 -9.157 -6.082 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.114 -5.431 -7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.403 -5.073 -5.797 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.284 -6.598 -6.056 1.00 0.00 H new ATOM 324 N PHE A 23 -2.665 -7.820 -3.947 1.00 0.00 N ATOM 325 CA PHE A 23 -3.274 -8.536 -2.832 1.00 0.00 C ATOM 326 C PHE A 23 -4.425 -9.414 -3.312 1.00 0.00 C ATOM 327 O PHE A 23 -4.372 -10.641 -3.206 1.00 0.00 O ATOM 328 CB PHE A 23 -3.777 -7.547 -1.778 1.00 0.00 C ATOM 329 CG PHE A 23 -4.223 -8.205 -0.504 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.305 -9.071 -0.498 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.561 -7.958 0.688 1.00 0.00 C ATOM 332 CE1 PHE A 23 -5.718 -9.677 0.673 1.00 0.00 C ATOM 333 CE2 PHE A 23 -3.970 -8.562 1.862 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.049 -9.424 1.855 1.00 0.00 C ATOM 0 H PHE A 23 -2.374 -6.867 -3.728 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.514 -9.177 -2.386 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.983 -6.835 -1.551 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.608 -6.977 -2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.831 -9.274 -1.419 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.716 -7.286 0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.564 -10.348 0.664 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.446 -8.360 2.784 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.369 -9.899 2.771 1.00 0.00 H new ATOM 344 N LYS A 24 -5.465 -8.780 -3.841 1.00 0.00 N ATOM 345 CA LYS A 24 -6.630 -9.502 -4.339 1.00 0.00 C ATOM 346 C LYS A 24 -6.208 -10.705 -5.175 1.00 0.00 C ATOM 347 O LYS A 24 -6.552 -11.844 -4.857 1.00 0.00 O ATOM 348 CB LYS A 24 -7.513 -8.571 -5.175 1.00 0.00 C ATOM 349 CG LYS A 24 -8.907 -9.119 -5.426 1.00 0.00 C ATOM 350 CD LYS A 24 -9.512 -8.545 -6.696 1.00 0.00 C ATOM 351 CE LYS A 24 -9.179 -9.400 -7.908 1.00 0.00 C ATOM 352 NZ LYS A 24 -10.194 -10.469 -8.128 1.00 0.00 N ATOM 0 H LYS A 24 -5.525 -7.766 -3.936 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.199 -9.860 -3.481 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.595 -7.610 -4.668 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.027 -8.386 -6.133 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.864 -10.206 -5.502 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.549 -8.884 -4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.594 -8.475 -6.585 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.141 -7.532 -6.851 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.120 -8.767 -8.794 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.197 -9.853 -7.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.737 -11.299 -8.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.617 -10.739 -7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.938 -10.116 -8.763 1.00 0.00 H new ATOM 366 N ASP A 25 -5.461 -10.446 -6.242 1.00 0.00 N ATOM 367 CA ASP A 25 -4.989 -11.510 -7.122 1.00 0.00 C ATOM 368 C ASP A 25 -4.560 -12.731 -6.316 1.00 0.00 C ATOM 369 O ASP A 25 -5.127 -13.816 -6.460 1.00 0.00 O ATOM 370 CB ASP A 25 -3.824 -11.012 -7.978 1.00 0.00 C ATOM 371 CG ASP A 25 -3.334 -12.064 -8.955 1.00 0.00 C ATOM 372 OD1 ASP A 25 -4.122 -12.969 -9.296 1.00 0.00 O ATOM 373 OD2 ASP A 25 -2.161 -11.981 -9.377 1.00 0.00 O ATOM 0 H ASP A 25 -5.169 -9.509 -6.519 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.812 -11.800 -7.776 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.135 -10.125 -8.529 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.002 -10.712 -7.329 1.00 0.00 H new ATOM 378 N LYS A 26 -3.554 -12.550 -5.467 1.00 0.00 N ATOM 379 CA LYS A 26 -3.047 -13.637 -4.637 1.00 0.00 C ATOM 380 C LYS A 26 -4.194 -14.436 -4.028 1.00 0.00 C ATOM 381 O LYS A 26 -4.327 -15.635 -4.274 1.00 0.00 O ATOM 382 CB LYS A 26 -2.151 -13.082 -3.526 1.00 0.00 C ATOM 383 CG LYS A 26 -0.688 -12.981 -3.919 1.00 0.00 C ATOM 384 CD LYS A 26 -0.443 -11.818 -4.864 1.00 0.00 C ATOM 385 CE LYS A 26 0.866 -11.979 -5.622 1.00 0.00 C ATOM 386 NZ LYS A 26 0.820 -11.320 -6.956 1.00 0.00 N ATOM 0 H LYS A 26 -3.073 -11.660 -5.335 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.460 -14.302 -5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.511 -12.094 -3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.239 -13.720 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.078 -12.858 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.373 -13.910 -4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.268 -11.744 -5.573 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.424 -10.886 -4.298 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.680 -11.554 -5.035 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.084 -13.039 -5.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.964 -12.032 -7.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.106 -10.865 -7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.570 -10.601 -7.014 1.00 0.00 H new ATOM 400 N PHE A 27 -5.021 -13.766 -3.233 1.00 0.00 N ATOM 401 CA PHE A 27 -6.157 -14.415 -2.589 1.00 0.00 C ATOM 402 C PHE A 27 -6.851 -15.375 -3.550 1.00 0.00 C ATOM 403 O PHE A 27 -7.335 -16.432 -3.146 1.00 0.00 O ATOM 404 CB PHE A 27 -7.154 -13.366 -2.089 1.00 0.00 C ATOM 405 CG PHE A 27 -8.279 -13.946 -1.281 1.00 0.00 C ATOM 406 CD1 PHE A 27 -9.312 -14.632 -1.900 1.00 0.00 C ATOM 407 CD2 PHE A 27 -8.303 -13.807 0.097 1.00 0.00 C ATOM 408 CE1 PHE A 27 -10.349 -15.167 -1.159 1.00 0.00 C ATOM 409 CE2 PHE A 27 -9.337 -14.340 0.844 1.00 0.00 C ATOM 410 CZ PHE A 27 -10.361 -15.021 0.215 1.00 0.00 C ATOM 0 H PHE A 27 -4.926 -12.773 -3.019 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.784 -14.986 -1.739 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.623 -12.632 -1.483 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.569 -12.834 -2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -9.307 -14.750 -2.974 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -7.504 -13.276 0.594 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -11.149 -15.698 -1.653 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -9.344 -14.224 1.918 1.00 0.00 H new ATOM 0 HZ PHE A 27 -11.170 -15.439 0.796 1.00 0.00 H new ATOM 420 N ILE A 28 -6.896 -14.998 -4.824 1.00 0.00 N ATOM 421 CA ILE A 28 -7.530 -15.826 -5.842 1.00 0.00 C ATOM 422 C ILE A 28 -6.828 -17.174 -5.970 1.00 0.00 C ATOM 423 O ILE A 28 -7.477 -18.215 -6.061 1.00 0.00 O ATOM 424 CB ILE A 28 -7.530 -15.127 -7.215 1.00 0.00 C ATOM 425 CG1 ILE A 28 -8.038 -13.691 -7.081 1.00 0.00 C ATOM 426 CG2 ILE A 28 -8.383 -15.906 -8.206 1.00 0.00 C ATOM 427 CD1 ILE A 28 -9.429 -13.594 -6.494 1.00 0.00 C ATOM 0 H ILE A 28 -6.501 -14.125 -5.175 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.560 -15.985 -5.524 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.507 -15.097 -7.590 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -7.348 -13.127 -6.454 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.033 -13.219 -8.064 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.373 -15.400 -9.171 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.981 -16.913 -8.320 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.407 -15.964 -7.837 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.724 -12.547 -6.428 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.132 -14.130 -7.133 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.435 -14.036 -5.498 1.00 0.00 H new ATOM 439 N GLN A 29 -5.500 -17.146 -5.975 1.00 0.00 N ATOM 440 CA GLN A 29 -4.710 -18.365 -6.091 1.00 0.00 C ATOM 441 C GLN A 29 -4.744 -19.161 -4.790 1.00 0.00 C ATOM 442 O GLN A 29 -5.146 -20.326 -4.772 1.00 0.00 O ATOM 443 CB GLN A 29 -3.264 -18.030 -6.460 1.00 0.00 C ATOM 444 CG GLN A 29 -3.015 -17.979 -7.959 1.00 0.00 C ATOM 445 CD GLN A 29 -1.573 -17.659 -8.300 1.00 0.00 C ATOM 446 OE1 GLN A 29 -1.012 -16.674 -7.815 1.00 0.00 O ATOM 447 NE2 GLN A 29 -0.964 -18.488 -9.138 1.00 0.00 N ATOM 0 H GLN A 29 -4.948 -16.292 -5.900 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.146 -18.976 -6.882 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.000 -17.067 -6.023 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.603 -18.774 -6.015 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.285 -18.938 -8.401 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.666 -17.227 -8.406 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.466 -19.291 -9.516 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.006 -18.322 -9.404 1.00 0.00 H new ATOM 456 N HIS A 30 -4.318 -18.527 -3.703 1.00 0.00 N ATOM 457 CA HIS A 30 -4.300 -19.174 -2.396 1.00 0.00 C ATOM 458 C HIS A 30 -4.996 -18.309 -1.350 1.00 0.00 C ATOM 459 O HIS A 30 -4.358 -17.596 -0.576 1.00 0.00 O ATOM 460 CB HIS A 30 -2.861 -19.458 -1.965 1.00 0.00 C ATOM 461 CG HIS A 30 -2.102 -20.312 -2.934 1.00 0.00 C ATOM 462 ND1 HIS A 30 -1.459 -19.802 -4.042 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.884 -21.647 -2.956 1.00 0.00 C ATOM 464 CE1 HIS A 30 -0.879 -20.786 -4.704 1.00 0.00 C ATOM 465 NE2 HIS A 30 -1.122 -21.917 -4.066 1.00 0.00 N ATOM 0 H HIS A 30 -3.980 -17.565 -3.701 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.840 -20.117 -2.478 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.335 -18.512 -1.838 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.872 -19.949 -0.992 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.243 -22.366 -2.235 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.304 -20.684 -5.612 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.797 -22.841 -4.351 1.00 0.00 H new ATOM 473 N PRO A 31 -6.336 -18.372 -1.326 1.00 0.00 N ATOM 474 CA PRO A 31 -7.147 -17.601 -0.380 1.00 0.00 C ATOM 475 C PRO A 31 -7.000 -18.101 1.053 1.00 0.00 C ATOM 476 O PRO A 31 -6.403 -19.149 1.297 1.00 0.00 O ATOM 477 CB PRO A 31 -8.578 -17.819 -0.879 1.00 0.00 C ATOM 478 CG PRO A 31 -8.531 -19.118 -1.605 1.00 0.00 C ATOM 479 CD PRO A 31 -7.161 -19.201 -2.220 1.00 0.00 C ATOM 0 HA PRO A 31 -6.848 -16.553 -0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.285 -17.854 -0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.896 -17.009 -1.536 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.704 -19.952 -0.924 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.306 -19.165 -2.370 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.801 -20.229 -2.261 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.155 -18.820 -3.241 1.00 0.00 H new ATOM 487 N LYS A 32 -7.549 -17.346 1.998 1.00 0.00 N ATOM 488 CA LYS A 32 -7.481 -17.712 3.407 1.00 0.00 C ATOM 489 C LYS A 32 -6.035 -17.916 3.848 1.00 0.00 C ATOM 490 O LYS A 32 -5.717 -18.882 4.539 1.00 0.00 O ATOM 491 CB LYS A 32 -8.287 -18.988 3.662 1.00 0.00 C ATOM 492 CG LYS A 32 -9.790 -18.771 3.649 1.00 0.00 C ATOM 493 CD LYS A 32 -10.543 -20.062 3.926 1.00 0.00 C ATOM 494 CE LYS A 32 -10.802 -20.841 2.646 1.00 0.00 C ATOM 495 NZ LYS A 32 -11.931 -20.265 1.865 1.00 0.00 N ATOM 0 H LYS A 32 -8.047 -16.475 1.813 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.908 -16.896 3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.029 -19.728 2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.997 -19.404 4.627 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.057 -18.025 4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.093 -18.373 2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.969 -20.678 4.618 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.491 -19.834 4.413 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.900 -20.843 2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.023 -21.880 2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.142 -20.881 1.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.772 -20.192 2.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.669 -19.319 1.522 1.00 0.00 H new ATOM 509 N ASN A 33 -5.164 -16.997 3.443 1.00 0.00 N ATOM 510 CA ASN A 33 -3.751 -17.076 3.797 1.00 0.00 C ATOM 511 C ASN A 33 -3.077 -15.715 3.648 1.00 0.00 C ATOM 512 O ASN A 33 -2.937 -15.198 2.539 1.00 0.00 O ATOM 513 CB ASN A 33 -3.041 -18.108 2.920 1.00 0.00 C ATOM 514 CG ASN A 33 -1.818 -18.698 3.596 1.00 0.00 C ATOM 515 OD1 ASN A 33 -1.006 -17.976 4.175 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.681 -20.017 3.525 1.00 0.00 N ATOM 0 H ASN A 33 -5.411 -16.190 2.870 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.680 -17.385 4.840 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.737 -18.909 2.671 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.744 -17.640 1.981 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.878 -20.471 3.961 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.379 -20.577 3.035 1.00 0.00 H new ATOM 523 N PHE A 34 -2.660 -15.141 4.771 1.00 0.00 N ATOM 524 CA PHE A 34 -2.000 -13.842 4.766 1.00 0.00 C ATOM 525 C PHE A 34 -0.531 -13.977 4.377 1.00 0.00 C ATOM 526 O PHE A 34 -0.087 -13.413 3.378 1.00 0.00 O ATOM 527 CB PHE A 34 -2.115 -13.181 6.142 1.00 0.00 C ATOM 528 CG PHE A 34 -3.501 -12.701 6.463 1.00 0.00 C ATOM 529 CD1 PHE A 34 -3.996 -11.539 5.892 1.00 0.00 C ATOM 530 CD2 PHE A 34 -4.310 -13.411 7.336 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.271 -11.095 6.185 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.587 -12.972 7.632 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.067 -11.812 7.057 1.00 0.00 C ATOM 0 H PHE A 34 -2.768 -15.556 5.697 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.497 -13.215 4.026 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.800 -13.892 6.905 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.427 -12.337 6.189 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.378 -10.974 5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.939 -14.318 7.790 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.645 -10.188 5.733 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.208 -13.536 8.312 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.063 -11.466 7.289 1.00 0.00 H new ATOM 543 N GLY A 35 0.219 -14.733 5.174 1.00 0.00 N ATOM 544 CA GLY A 35 1.630 -14.931 4.897 1.00 0.00 C ATOM 545 C GLY A 35 1.922 -15.023 3.412 1.00 0.00 C ATOM 546 O GLY A 35 2.546 -14.128 2.838 1.00 0.00 O ATOM 0 H GLY A 35 -0.126 -15.212 6.006 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.200 -14.107 5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.969 -15.843 5.388 1.00 0.00 H new ATOM 550 N LEU A 36 1.473 -16.105 2.789 1.00 0.00 N ATOM 551 CA LEU A 36 1.691 -16.312 1.361 1.00 0.00 C ATOM 552 C LEU A 36 1.564 -15.000 0.595 1.00 0.00 C ATOM 553 O LEU A 36 2.465 -14.615 -0.150 1.00 0.00 O ATOM 554 CB LEU A 36 0.691 -17.333 0.815 1.00 0.00 C ATOM 555 CG LEU A 36 1.057 -17.983 -0.520 1.00 0.00 C ATOM 556 CD1 LEU A 36 0.338 -19.313 -0.681 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.725 -17.052 -1.676 1.00 0.00 C ATOM 0 H LEU A 36 0.955 -16.854 3.249 1.00 0.00 H new ATOM 0 HA LEU A 36 2.703 -16.694 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.565 -18.121 1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.276 -16.842 0.704 1.00 0.00 H new ATOM 0 HG LEU A 36 2.131 -18.170 -0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.611 -19.761 -1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.626 -19.983 0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.739 -19.150 -0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.992 -17.531 -2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.343 -16.832 -1.671 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.287 -16.124 -1.569 1.00 0.00 H new ATOM 569 N ILE A 37 0.441 -14.316 0.786 1.00 0.00 N ATOM 570 CA ILE A 37 0.199 -13.043 0.116 1.00 0.00 C ATOM 571 C ILE A 37 1.354 -12.075 0.341 1.00 0.00 C ATOM 572 O ILE A 37 1.873 -11.480 -0.604 1.00 0.00 O ATOM 573 CB ILE A 37 -1.108 -12.389 0.604 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.293 -13.328 0.367 1.00 0.00 C ATOM 575 CG2 ILE A 37 -1.329 -11.059 -0.099 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.562 -12.887 1.062 1.00 0.00 C ATOM 0 H ILE A 37 -0.315 -14.621 1.399 1.00 0.00 H new ATOM 0 HA ILE A 37 0.112 -13.259 -0.949 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.026 -12.202 1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.481 -13.399 -0.704 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.028 -14.328 0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.256 -10.609 0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.495 -10.391 0.117 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.394 -11.222 -1.175 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.359 -13.599 0.850 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.391 -12.843 2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.851 -11.900 0.700 1.00 0.00 H new ATOM 588 N ALA A 38 1.753 -11.920 1.599 1.00 0.00 N ATOM 589 CA ALA A 38 2.850 -11.026 1.948 1.00 0.00 C ATOM 590 C ALA A 38 4.135 -11.428 1.232 1.00 0.00 C ATOM 591 O ALA A 38 4.897 -10.575 0.779 1.00 0.00 O ATOM 592 CB ALA A 38 3.065 -11.017 3.455 1.00 0.00 C ATOM 0 H ALA A 38 1.333 -12.402 2.394 1.00 0.00 H new ATOM 0 HA ALA A 38 2.583 -10.020 1.624 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.887 -10.345 3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.156 -10.675 3.950 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.306 -12.025 3.794 1.00 0.00 H new ATOM 598 N SER A 39 4.370 -12.733 1.134 1.00 0.00 N ATOM 599 CA SER A 39 5.565 -13.247 0.477 1.00 0.00 C ATOM 600 C SER A 39 5.855 -12.476 -0.807 1.00 0.00 C ATOM 601 O SER A 39 6.930 -11.898 -0.968 1.00 0.00 O ATOM 602 CB SER A 39 5.400 -14.736 0.164 1.00 0.00 C ATOM 603 OG SER A 39 6.659 -15.368 0.011 1.00 0.00 O ATOM 0 H SER A 39 3.748 -13.453 1.502 1.00 0.00 H new ATOM 0 HA SER A 39 6.407 -13.116 1.157 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.842 -15.220 0.966 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.816 -14.856 -0.748 1.00 0.00 H new ATOM 0 HG SER A 39 6.526 -16.319 -0.187 1.00 0.00 H new ATOM 609 N TYR A 40 4.887 -12.469 -1.717 1.00 0.00 N ATOM 610 CA TYR A 40 5.037 -11.771 -2.988 1.00 0.00 C ATOM 611 C TYR A 40 5.460 -10.321 -2.766 1.00 0.00 C ATOM 612 O TYR A 40 6.449 -9.858 -3.335 1.00 0.00 O ATOM 613 CB TYR A 40 3.728 -11.816 -3.777 1.00 0.00 C ATOM 614 CG TYR A 40 3.500 -13.127 -4.495 1.00 0.00 C ATOM 615 CD1 TYR A 40 2.837 -14.177 -3.873 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.946 -13.314 -5.798 1.00 0.00 C ATOM 617 CE1 TYR A 40 2.627 -15.377 -4.525 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.739 -14.509 -6.459 1.00 0.00 C ATOM 619 CZ TYR A 40 3.080 -15.538 -5.818 1.00 0.00 C ATOM 620 OH TYR A 40 2.871 -16.730 -6.472 1.00 0.00 O ATOM 0 H TYR A 40 3.990 -12.939 -1.598 1.00 0.00 H new ATOM 0 HA TYR A 40 5.816 -12.275 -3.560 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.896 -11.635 -3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.725 -11.006 -4.507 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.479 -14.053 -2.862 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.463 -12.511 -6.302 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.111 -16.184 -4.025 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.091 -14.637 -7.472 1.00 0.00 H new ATOM 0 HH TYR A 40 3.250 -16.679 -7.374 1.00 0.00 H new ATOM 630 N LEU A 41 4.705 -9.612 -1.935 1.00 0.00 N ATOM 631 CA LEU A 41 5.000 -8.215 -1.636 1.00 0.00 C ATOM 632 C LEU A 41 6.347 -8.082 -0.934 1.00 0.00 C ATOM 633 O LEU A 41 6.732 -8.939 -0.140 1.00 0.00 O ATOM 634 CB LEU A 41 3.896 -7.616 -0.763 1.00 0.00 C ATOM 635 CG LEU A 41 2.471 -7.741 -1.303 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.471 -7.821 -0.160 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.143 -6.570 -2.219 1.00 0.00 C ATOM 0 H LEU A 41 3.884 -9.981 -1.456 1.00 0.00 H new ATOM 0 HA LEU A 41 5.046 -7.669 -2.578 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.935 -8.094 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.114 -6.559 -0.611 1.00 0.00 H new ATOM 0 HG LEU A 41 2.403 -8.661 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.463 -7.910 -0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.692 -8.692 0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.540 -6.919 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.125 -6.676 -2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.230 -5.637 -1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.839 -6.558 -3.058 1.00 0.00 H new ATOM 649 N GLU A 42 7.059 -6.999 -1.232 1.00 0.00 N ATOM 650 CA GLU A 42 8.364 -6.753 -0.628 1.00 0.00 C ATOM 651 C GLU A 42 8.301 -5.576 0.340 1.00 0.00 C ATOM 652 O GLU A 42 8.977 -5.568 1.369 1.00 0.00 O ATOM 653 CB GLU A 42 9.409 -6.482 -1.712 1.00 0.00 C ATOM 654 CG GLU A 42 9.021 -5.365 -2.665 1.00 0.00 C ATOM 655 CD GLU A 42 10.193 -4.868 -3.490 1.00 0.00 C ATOM 656 OE1 GLU A 42 11.335 -4.920 -2.988 1.00 0.00 O ATOM 657 OE2 GLU A 42 9.968 -4.428 -4.637 1.00 0.00 O ATOM 0 H GLU A 42 6.755 -6.279 -1.887 1.00 0.00 H new ATOM 0 HA GLU A 42 8.653 -7.644 -0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.357 -6.230 -1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.573 -7.396 -2.284 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.236 -5.719 -3.333 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.605 -4.534 -2.095 1.00 0.00 H new ATOM 664 N ARG A 43 7.486 -4.582 0.003 1.00 0.00 N ATOM 665 CA ARG A 43 7.337 -3.398 0.841 1.00 0.00 C ATOM 666 C ARG A 43 6.236 -3.602 1.878 1.00 0.00 C ATOM 667 O ARG A 43 5.540 -2.658 2.254 1.00 0.00 O ATOM 668 CB ARG A 43 7.021 -2.174 -0.020 1.00 0.00 C ATOM 669 CG ARG A 43 8.216 -1.655 -0.802 1.00 0.00 C ATOM 670 CD ARG A 43 7.838 -0.468 -1.675 1.00 0.00 C ATOM 671 NE ARG A 43 7.538 0.721 -0.882 1.00 0.00 N ATOM 672 CZ ARG A 43 6.346 0.969 -0.350 1.00 0.00 C ATOM 673 NH1 ARG A 43 5.348 0.115 -0.527 1.00 0.00 N ATOM 674 NH2 ARG A 43 6.151 2.073 0.359 1.00 0.00 N ATOM 0 H ARG A 43 6.919 -4.573 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 43 8.279 -3.232 1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.223 -2.427 -0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.643 -1.377 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.006 -1.362 -0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.619 -2.453 -1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.655 -0.249 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.971 -0.727 -2.283 1.00 0.00 H new ATOM 0 HE ARG A 43 8.285 1.399 -0.728 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.494 -0.734 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.434 0.307 -0.118 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.917 2.733 0.496 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.235 2.262 0.767 1.00 0.00 H new ATOM 688 N LYS A 44 6.083 -4.840 2.336 1.00 0.00 N ATOM 689 CA LYS A 44 5.068 -5.169 3.329 1.00 0.00 C ATOM 690 C LYS A 44 5.511 -6.348 4.190 1.00 0.00 C ATOM 691 O LYS A 44 6.438 -7.076 3.834 1.00 0.00 O ATOM 692 CB LYS A 44 3.740 -5.495 2.643 1.00 0.00 C ATOM 693 CG LYS A 44 3.179 -4.345 1.826 1.00 0.00 C ATOM 694 CD LYS A 44 1.673 -4.464 1.656 1.00 0.00 C ATOM 695 CE LYS A 44 1.115 -3.320 0.823 1.00 0.00 C ATOM 696 NZ LYS A 44 1.563 -3.397 -0.596 1.00 0.00 N ATOM 0 H LYS A 44 6.650 -5.633 2.035 1.00 0.00 H new ATOM 0 HA LYS A 44 4.933 -4.301 3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.879 -6.358 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.010 -5.781 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.417 -3.400 2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.656 -4.327 0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.433 -5.414 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.194 -4.470 2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.026 -3.340 0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.432 -2.370 1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.383 -2.487 -1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.581 -3.607 -0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.039 -4.150 -1.085 1.00 0.00 H new ATOM 710 N SER A 45 4.841 -6.532 5.323 1.00 0.00 N ATOM 711 CA SER A 45 5.168 -7.622 6.235 1.00 0.00 C ATOM 712 C SER A 45 3.981 -8.566 6.401 1.00 0.00 C ATOM 713 O SER A 45 2.899 -8.321 5.867 1.00 0.00 O ATOM 714 CB SER A 45 5.586 -7.066 7.598 1.00 0.00 C ATOM 715 OG SER A 45 6.586 -6.072 7.459 1.00 0.00 O ATOM 0 H SER A 45 4.069 -5.941 5.631 1.00 0.00 H new ATOM 0 HA SER A 45 5.999 -8.183 5.808 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.718 -6.644 8.104 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.958 -7.876 8.226 1.00 0.00 H new ATOM 0 HG SER A 45 6.834 -5.732 8.344 1.00 0.00 H new ATOM 721 N VAL A 46 4.192 -9.648 7.145 1.00 0.00 N ATOM 722 CA VAL A 46 3.141 -10.629 7.382 1.00 0.00 C ATOM 723 C VAL A 46 1.960 -10.003 8.116 1.00 0.00 C ATOM 724 O VAL A 46 0.826 -10.007 7.636 1.00 0.00 O ATOM 725 CB VAL A 46 3.664 -11.825 8.201 1.00 0.00 C ATOM 726 CG1 VAL A 46 2.566 -12.380 9.096 1.00 0.00 C ATOM 727 CG2 VAL A 46 4.208 -12.905 7.277 1.00 0.00 C ATOM 0 H VAL A 46 5.082 -9.866 7.594 1.00 0.00 H new ATOM 0 HA VAL A 46 2.812 -10.983 6.405 1.00 0.00 H new ATOM 0 HB VAL A 46 4.478 -11.480 8.838 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.954 -13.224 9.667 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.228 -11.603 9.782 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.729 -12.711 8.482 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.573 -13.742 7.872 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.415 -13.250 6.614 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.026 -12.498 6.683 1.00 0.00 H new ATOM 737 N PRO A 47 2.229 -9.451 9.308 1.00 0.00 N ATOM 738 CA PRO A 47 1.202 -8.809 10.134 1.00 0.00 C ATOM 739 C PRO A 47 0.707 -7.499 9.529 1.00 0.00 C ATOM 740 O PRO A 47 -0.120 -6.805 10.121 1.00 0.00 O ATOM 741 CB PRO A 47 1.923 -8.549 11.458 1.00 0.00 C ATOM 742 CG PRO A 47 3.365 -8.464 11.094 1.00 0.00 C ATOM 743 CD PRO A 47 3.558 -9.410 9.942 1.00 0.00 C ATOM 0 HA PRO A 47 0.312 -9.430 10.233 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.577 -7.626 11.923 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.742 -9.352 12.172 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.637 -7.447 10.813 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.997 -8.742 11.937 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.322 -9.052 9.252 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.872 -10.397 10.281 1.00 0.00 H new ATOM 751 N ASP A 48 1.219 -7.168 8.349 1.00 0.00 N ATOM 752 CA ASP A 48 0.827 -5.941 7.664 1.00 0.00 C ATOM 753 C ASP A 48 -0.439 -6.158 6.842 1.00 0.00 C ATOM 754 O ASP A 48 -1.317 -5.296 6.797 1.00 0.00 O ATOM 755 CB ASP A 48 1.960 -5.454 6.759 1.00 0.00 C ATOM 756 CG ASP A 48 1.749 -4.030 6.282 1.00 0.00 C ATOM 757 OD1 ASP A 48 0.644 -3.730 5.783 1.00 0.00 O ATOM 758 OD2 ASP A 48 2.688 -3.216 6.408 1.00 0.00 O ATOM 0 H ASP A 48 1.906 -7.731 7.847 1.00 0.00 H new ATOM 0 HA ASP A 48 0.622 -5.182 8.419 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.905 -5.517 7.299 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.041 -6.115 5.896 1.00 0.00 H new ATOM 763 N CYS A 49 -0.527 -7.314 6.194 1.00 0.00 N ATOM 764 CA CYS A 49 -1.685 -7.644 5.372 1.00 0.00 C ATOM 765 C CYS A 49 -2.962 -7.647 6.207 1.00 0.00 C ATOM 766 O CYS A 49 -3.941 -6.984 5.866 1.00 0.00 O ATOM 767 CB CYS A 49 -1.493 -9.009 4.707 1.00 0.00 C ATOM 768 SG CYS A 49 -0.212 -9.035 3.432 1.00 0.00 S ATOM 0 H CYS A 49 0.190 -8.039 6.222 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.780 -6.881 4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.243 -9.743 5.473 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.438 -9.321 4.263 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.123 -10.231 2.931 1.00 0.00 H new ATOM 774 N VAL A 50 -2.944 -8.400 7.302 1.00 0.00 N ATOM 775 CA VAL A 50 -4.100 -8.490 8.186 1.00 0.00 C ATOM 776 C VAL A 50 -4.790 -7.138 8.328 1.00 0.00 C ATOM 777 O VAL A 50 -5.957 -6.984 7.966 1.00 0.00 O ATOM 778 CB VAL A 50 -3.700 -9.000 9.583 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.906 -9.024 10.509 1.00 0.00 C ATOM 780 CG2 VAL A 50 -3.065 -10.379 9.486 1.00 0.00 C ATOM 0 H VAL A 50 -2.142 -8.956 7.598 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.791 -9.201 7.732 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.963 -8.315 10.003 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.603 -9.387 11.491 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.312 -8.017 10.604 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.668 -9.685 10.097 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.789 -10.723 10.483 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.777 -11.077 9.045 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.174 -10.326 8.861 1.00 0.00 H new ATOM 790 N LEU A 51 -4.062 -6.162 8.858 1.00 0.00 N ATOM 791 CA LEU A 51 -4.603 -4.821 9.049 1.00 0.00 C ATOM 792 C LEU A 51 -5.370 -4.363 7.813 1.00 0.00 C ATOM 793 O LEU A 51 -6.516 -3.922 7.908 1.00 0.00 O ATOM 794 CB LEU A 51 -3.476 -3.834 9.358 1.00 0.00 C ATOM 795 CG LEU A 51 -2.954 -3.841 10.795 1.00 0.00 C ATOM 796 CD1 LEU A 51 -1.673 -3.028 10.901 1.00 0.00 C ATOM 797 CD2 LEU A 51 -4.010 -3.302 11.749 1.00 0.00 C ATOM 0 H LEU A 51 -3.095 -6.274 9.163 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.293 -4.851 9.892 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.642 -4.044 8.689 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.826 -2.829 9.125 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.731 -4.871 11.075 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.316 -3.044 11.931 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.914 -3.458 10.247 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.870 -1.999 10.601 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.621 -3.314 12.767 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.264 -2.279 11.470 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.902 -3.926 11.694 1.00 0.00 H new ATOM 809 N TYR A 52 -4.732 -4.472 6.653 1.00 0.00 N ATOM 810 CA TYR A 52 -5.355 -4.069 5.397 1.00 0.00 C ATOM 811 C TYR A 52 -6.716 -4.735 5.225 1.00 0.00 C ATOM 812 O TYR A 52 -7.732 -4.061 5.053 1.00 0.00 O ATOM 813 CB TYR A 52 -4.448 -4.424 4.217 1.00 0.00 C ATOM 814 CG TYR A 52 -5.087 -4.182 2.869 1.00 0.00 C ATOM 815 CD1 TYR A 52 -5.177 -2.900 2.341 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.601 -5.235 2.122 1.00 0.00 C ATOM 817 CE1 TYR A 52 -5.761 -2.674 1.109 1.00 0.00 C ATOM 818 CE2 TYR A 52 -6.185 -5.018 0.889 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.263 -3.736 0.387 1.00 0.00 C ATOM 820 OH TYR A 52 -6.845 -3.516 -0.840 1.00 0.00 O ATOM 0 H TYR A 52 -3.784 -4.836 6.556 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.501 -2.989 5.423 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.531 -3.839 4.285 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.163 -5.473 4.292 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.784 -2.066 2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.543 -6.240 2.512 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.824 -1.671 0.714 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.578 -5.848 0.321 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.146 -4.369 -1.217 1.00 0.00 H new ATOM 830 N TYR A 53 -6.728 -6.062 5.275 1.00 0.00 N ATOM 831 CA TYR A 53 -7.964 -6.822 5.123 1.00 0.00 C ATOM 832 C TYR A 53 -9.089 -6.201 5.946 1.00 0.00 C ATOM 833 O TYR A 53 -10.201 -6.012 5.454 1.00 0.00 O ATOM 834 CB TYR A 53 -7.748 -8.276 5.547 1.00 0.00 C ATOM 835 CG TYR A 53 -8.812 -9.220 5.034 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.076 -9.327 3.674 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.552 -10.005 5.909 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.048 -10.188 3.201 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.525 -10.869 5.445 1.00 0.00 C ATOM 840 CZ TYR A 53 -10.769 -10.958 4.090 1.00 0.00 C ATOM 841 OH TYR A 53 -11.737 -11.816 3.623 1.00 0.00 O ATOM 0 H TYR A 53 -5.896 -6.634 5.420 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.251 -6.796 4.072 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -6.774 -8.610 5.188 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.722 -8.328 6.635 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.512 -8.727 2.975 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -9.363 -9.939 6.970 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -10.242 -10.258 2.141 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -11.092 -11.472 6.139 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.150 -12.285 4.378 1.00 0.00 H new ATOM 851 N TYR A 54 -8.790 -5.887 7.201 1.00 0.00 N ATOM 852 CA TYR A 54 -9.776 -5.289 8.094 1.00 0.00 C ATOM 853 C TYR A 54 -10.122 -3.871 7.653 1.00 0.00 C ATOM 854 O TYR A 54 -11.277 -3.566 7.351 1.00 0.00 O ATOM 855 CB TYR A 54 -9.250 -5.274 9.531 1.00 0.00 C ATOM 856 CG TYR A 54 -9.369 -6.609 10.233 1.00 0.00 C ATOM 857 CD1 TYR A 54 -8.391 -7.583 10.083 1.00 0.00 C ATOM 858 CD2 TYR A 54 -10.459 -6.893 11.046 1.00 0.00 C ATOM 859 CE1 TYR A 54 -8.495 -8.803 10.723 1.00 0.00 C ATOM 860 CE2 TYR A 54 -10.571 -8.111 11.690 1.00 0.00 C ATOM 861 CZ TYR A 54 -9.586 -9.062 11.525 1.00 0.00 C ATOM 862 OH TYR A 54 -9.695 -10.276 12.164 1.00 0.00 O ATOM 0 H TYR A 54 -7.874 -6.036 7.623 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.682 -5.894 8.051 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.204 -4.969 9.523 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.796 -4.523 10.101 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -7.535 -7.384 9.456 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -11.232 -6.150 11.177 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.725 -9.550 10.596 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -11.425 -8.317 12.319 1.00 0.00 H new ATOM 0 HH TYR A 54 -10.522 -10.296 12.690 1.00 0.00 H new ATOM 872 N LEU A 55 -9.114 -3.007 7.617 1.00 0.00 N ATOM 873 CA LEU A 55 -9.310 -1.619 7.211 1.00 0.00 C ATOM 874 C LEU A 55 -10.289 -1.525 6.045 1.00 0.00 C ATOM 875 O LEU A 55 -11.331 -0.876 6.145 1.00 0.00 O ATOM 876 CB LEU A 55 -7.972 -0.988 6.820 1.00 0.00 C ATOM 877 CG LEU A 55 -7.189 -0.320 7.951 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.644 -1.364 8.912 1.00 0.00 C ATOM 879 CD2 LEU A 55 -6.060 0.530 7.387 1.00 0.00 C ATOM 0 H LEU A 55 -8.153 -3.242 7.864 1.00 0.00 H new ATOM 0 HA LEU A 55 -9.729 -1.075 8.057 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.344 -1.761 6.378 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -8.156 -0.245 6.044 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.867 0.331 8.502 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.090 -0.870 9.710 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.471 -1.930 9.341 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.980 -2.042 8.375 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -5.513 0.998 8.206 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.382 -0.101 6.812 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.475 1.302 6.739 1.00 0.00 H new ATOM 891 N THR A 56 -9.950 -2.181 4.939 1.00 0.00 N ATOM 892 CA THR A 56 -10.799 -2.172 3.755 1.00 0.00 C ATOM 893 C THR A 56 -12.263 -2.376 4.127 1.00 0.00 C ATOM 894 O THR A 56 -13.117 -1.548 3.808 1.00 0.00 O ATOM 895 CB THR A 56 -10.378 -3.265 2.755 1.00 0.00 C ATOM 896 OG1 THR A 56 -10.265 -4.526 3.425 1.00 0.00 O ATOM 897 CG2 THR A 56 -9.052 -2.915 2.096 1.00 0.00 C ATOM 0 H THR A 56 -9.093 -2.725 4.839 1.00 0.00 H new ATOM 0 HA THR A 56 -10.679 -1.195 3.287 1.00 0.00 H new ATOM 0 HB THR A 56 -11.143 -3.332 1.982 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.174 -4.377 4.389 1.00 0.00 H new ATOM 0 HG21 THR A 56 -8.776 -3.702 1.394 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.149 -1.970 1.562 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.280 -2.822 2.859 1.00 0.00 H new ATOM 905 N LYS A 57 -12.548 -3.483 4.804 1.00 0.00 N ATOM 906 CA LYS A 57 -13.909 -3.796 5.222 1.00 0.00 C ATOM 907 C LYS A 57 -14.517 -2.638 6.007 1.00 0.00 C ATOM 908 O LYS A 57 -15.658 -2.243 5.768 1.00 0.00 O ATOM 909 CB LYS A 57 -13.924 -5.067 6.074 1.00 0.00 C ATOM 910 CG LYS A 57 -14.098 -6.341 5.264 1.00 0.00 C ATOM 911 CD LYS A 57 -14.322 -7.546 6.161 1.00 0.00 C ATOM 912 CE LYS A 57 -14.718 -8.774 5.356 1.00 0.00 C ATOM 913 NZ LYS A 57 -13.603 -9.257 4.495 1.00 0.00 N ATOM 0 H LYS A 57 -11.854 -4.179 5.075 1.00 0.00 H new ATOM 0 HA LYS A 57 -14.508 -3.960 4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -12.992 -5.128 6.636 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -14.732 -4.996 6.802 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -14.944 -6.229 4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -13.214 -6.505 4.647 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -13.412 -7.756 6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -15.102 -7.320 6.888 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -15.023 -9.570 6.035 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -15.581 -8.537 4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -13.924 -10.074 3.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -13.305 -8.495 3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -12.800 -9.539 5.093 1.00 0.00 H new ATOM 927 N LYS A 58 -13.747 -2.097 6.945 1.00 0.00 N ATOM 928 CA LYS A 58 -14.208 -0.982 7.765 1.00 0.00 C ATOM 929 C LYS A 58 -13.046 -0.070 8.144 1.00 0.00 C ATOM 930 O LYS A 58 -11.959 -0.540 8.479 1.00 0.00 O ATOM 931 CB LYS A 58 -14.896 -1.502 9.029 1.00 0.00 C ATOM 932 CG LYS A 58 -16.349 -1.891 8.814 1.00 0.00 C ATOM 933 CD LYS A 58 -17.240 -0.668 8.681 1.00 0.00 C ATOM 934 CE LYS A 58 -18.679 -0.984 9.057 1.00 0.00 C ATOM 935 NZ LYS A 58 -18.896 -0.912 10.529 1.00 0.00 N ATOM 0 H LYS A 58 -12.800 -2.413 7.157 1.00 0.00 H new ATOM 0 HA LYS A 58 -14.925 -0.405 7.181 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -14.348 -2.368 9.401 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -14.844 -0.736 9.802 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -16.434 -2.503 7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -16.690 -2.502 9.650 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -16.862 0.130 9.321 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -17.203 -0.299 7.656 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -19.347 -0.283 8.557 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -18.937 -1.981 8.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -19.889 -1.134 10.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -18.277 -1.598 11.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -18.674 0.047 10.866 1.00 0.00 H new ATOM 949 N ASN A 59 -13.284 1.237 8.091 1.00 0.00 N ATOM 950 CA ASN A 59 -12.257 2.214 8.431 1.00 0.00 C ATOM 951 C ASN A 59 -11.558 1.839 9.734 1.00 0.00 C ATOM 952 O ASN A 59 -10.331 1.770 9.794 1.00 0.00 O ATOM 953 CB ASN A 59 -12.872 3.609 8.552 1.00 0.00 C ATOM 954 CG ASN A 59 -13.938 3.865 7.504 1.00 0.00 C ATOM 955 OD1 ASN A 59 -15.096 4.127 7.831 1.00 0.00 O ATOM 956 ND2 ASN A 59 -13.551 3.790 6.236 1.00 0.00 N ATOM 0 H ASN A 59 -14.178 1.643 7.816 1.00 0.00 H new ATOM 0 HA ASN A 59 -11.516 2.218 7.631 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -13.307 3.726 9.545 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -12.086 4.359 8.458 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -14.224 3.952 5.487 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.581 3.570 6.011 1.00 0.00 H new ATOM 963 N GLU A 60 -12.349 1.600 10.775 1.00 0.00 N ATOM 964 CA GLU A 60 -11.806 1.232 12.078 1.00 0.00 C ATOM 965 C GLU A 60 -12.768 0.319 12.831 1.00 0.00 C ATOM 966 O GLU A 60 -13.983 0.506 12.784 1.00 0.00 O ATOM 967 CB GLU A 60 -11.519 2.484 12.908 1.00 0.00 C ATOM 968 CG GLU A 60 -12.771 3.246 13.313 1.00 0.00 C ATOM 969 CD GLU A 60 -13.538 3.784 12.121 1.00 0.00 C ATOM 970 OE1 GLU A 60 -13.249 4.922 11.696 1.00 0.00 O ATOM 971 OE2 GLU A 60 -14.426 3.068 11.614 1.00 0.00 O ATOM 0 H GLU A 60 -13.367 1.654 10.742 1.00 0.00 H new ATOM 0 HA GLU A 60 -10.874 0.692 11.914 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.972 2.197 13.806 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.869 3.147 12.337 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -13.420 2.589 13.892 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -12.493 4.074 13.965 1.00 0.00 H new ATOM 978 N ASN A 61 -12.216 -0.671 13.524 1.00 0.00 N ATOM 979 CA ASN A 61 -13.025 -1.615 14.287 1.00 0.00 C ATOM 980 C ASN A 61 -13.615 -0.949 15.526 1.00 0.00 C ATOM 981 O ASN A 61 -12.903 -0.301 16.292 1.00 0.00 O ATOM 982 CB ASN A 61 -12.183 -2.826 14.696 1.00 0.00 C ATOM 983 CG ASN A 61 -11.423 -2.591 15.987 1.00 0.00 C ATOM 984 OD1 ASN A 61 -10.812 -1.539 16.178 1.00 0.00 O ATOM 985 ND2 ASN A 61 -11.457 -3.573 16.881 1.00 0.00 N ATOM 0 H ASN A 61 -11.211 -0.841 13.573 1.00 0.00 H new ATOM 0 HA ASN A 61 -13.845 -1.949 13.651 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -12.832 -3.694 14.812 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -11.477 -3.060 13.899 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -10.964 -3.472 17.768 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -11.976 -4.428 16.680 1.00 0.00 H new TER 992 ASN A 61